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V^(2+)在ZnS中光谱的理论计算

Theoretical Calculations of Absorption Spectra for V^(2+) Ions in ZnS
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摘要 用分子轨道理论推导了3d3离子在立方晶体场中的哈密顿矩阵,并计算了V2+在ZnS中的吸收光谱.与其他近似方法相比较,该计算结果与实验符合得好,表明V2+在ZnS中,共价因素和Racah参量A的贡献是很大的.理论计算出的一条近红外谱线有待实验的进一步检验. In this paper the Hamihonian matrices for 3d^3 ions in cubic crystal field are derived based on a molecular-orbital model, and the absorption spectra of V^2+ ions ZnS are calculated. The good agreement between the present results and the experimental obser- vations indicates that the contribution from the covalency factors and the Racab parameter A to the absorption spectra of V^2+ ions in ZnS is important. In addition, a theoretical near-infrared line presented is in need of further test of experimental studies.
出处 《四川师范大学学报(自然科学版)》 CAS CSCD 北大核心 2008年第2期211-214,共4页 Journal of Sichuan Normal University(Natural Science)
基金 四川省教育厅自然科学重点基金(2005A089)资助项目
关键词 半磁半导体 吸收光谱 V^2+离子 ZNS Semimagnetic semiconductors Absorption spectra V^2+ ions ZnS
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